MMsINC Database Search


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MMsINC code: MMs03351642

Type: Neutral
Formula: C₂₄H₂₆N₃O₂+

SMILES:

O(C)c1ccccc1NCc1[n+](c2c([nH]1)cccc2)CCOc1ccc(cc1)C

InChI:

InChI=1/C24H25N3O2/c1-18-11-13-19(14-12-18)29-16-15-27-22-9-5-3-7-20(22)26-24(27)17-25-21-8-4-6-10-23(21)28-2/h3-14,25H,15-17H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.291 kcal/mol

Physical Properties
Molecular Weight: 388.491 g/mol	logS: -5.4394	SlogP: 4.99632	Reactive groups: 0

Topological Properties
Globularity: 0.113005	Sterimol/B1: 3.46784	Sterimol/B2: 3.85963	Sterimol/B3: 4.60588
Sterimol/B4: 11.0772	Sterimol/L: 17.8378

Surface and Volume Properties
Accessible surface: 724.684	Positive charged surface: 481.023	Negative charged surface: 243.661	Volume: 395.375
Hydrophobic surface: 648.295	Hydrophilic surface: 76.389

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.